ACCESSION: MSBNK-Eawag-EQ01131905
RECORD_TITLE: Tricyclazole; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11319

CH$NAME: Tricyclazole
CH$NAME: 8-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₇N₃S
CH$EXACT_MASS: 189.0361
CH$SMILES: CC1=C2C(=CC=C1)SC3=NN=CN23
CH$IUPAC: InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3
CH$LINK: CAS 41814-78-2
CH$LINK: CHEBI 81783
CH$LINK: KEGG C18492
CH$LINK: PUBCHEM CID:39040
CH$LINK: INCHIKEY DQJCHOQLCLEDLL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 35726

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-215
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.550 min

MS$FOCUSED_ION: BASE_PEAK 190.0431
MS$FOCUSED_ION: PRECURSOR_M/Z 190.0433
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-03du-0900000000-b3dd0d25465516ff1ffb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0493 C6H6N+ 1 92.0495 -1.56
  109.0108 C6H5S+ 1 109.0106 1.39
  118.0648 C8H8N+ 1 118.0651 -2.62
  119.0604 C7H7N2+ 1 119.0604 -0.12
  136.0215 C7H6NS+ 1 136.0215 -0.4
  163.0324 C8H7N2S+ 1 163.0324 -0.52
  190.0434 C9H8N3S+ 1 190.0433 0.13
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  92.0493 5557253 26
  109.0108 10985573 52
  118.0648 2272885.8 10
  119.0604 4295839.5 20
  136.0215 114898840 547
  163.0324 209680288 999
  190.0434 132444688 631
//